3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one

C21H22ClFN4O2 — CID 176508677

IUPAC3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCOc1cc(Cl)ccc1-n1c(CN2CCNCC2)nc2ccc(F)cc2c1=O
InChIInChI=1S/C21H22ClFN4O2/c1-2-29-19-11-14(22)3-6-18(19)27-20(13-26-9-7-24-8-10-26)25-17-5-4-15(23)12-16(17)21(27)28/h3-6,11-12,24H,2,7-10,13H2,1H3
InChIKeyIKQWOCVGRWGJLP-UHFFFAOYSA-N
MW416.88 g/mol
LogP2.98
Rot. Bonds5

About 3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one

3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one (PubChem CID 176508677) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
PubChem CID176508677
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCOc1cc(Cl)ccc1-n1c(CN2CCNCC2)nc2ccc(F)cc2c1=O
InChIInChI=1S/C21H22ClFN4O2/c1-2-29-19-11-14(22)3-6-18(19)27-20(13-26-9-7-24-8-10-26)25-17-5-4-15(23)12-16(17)21(27)28/h3-6,11-12,24H,2,7-10,13H2,1H3
InChIKeyIKQWOCVGRWGJLP-UHFFFAOYSA-N
XLogP2.98
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The IUPAC name of 3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one (CID 176508677) is 3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one is CCOc1cc(Cl)ccc1-n1c(CN2CCNCC2)nc2ccc(F)cc2c1=O.
What is the InChIKey of 3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The InChIKey is IKQWOCVGRWGJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-2-29-19-11-14(22)3-6-18(19)27-20(13-26-9-7-24-8-10-26)25-17-5-4-15(23)12-16(17)21(27)28/h3-6,11-12,24H,2,7-10,13H2,1H3.
What are the key properties of 3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one has a molecular weight of 416.88 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 176508677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).